Home > Compound List > Compound details
MFCD03424614 molecular structure
click picture or here to close

4-(3-acetylphenyl)benzaldehyde

ChemBase ID: 91540
Molecular Formular: C15H12O2
Molecular Mass: 224.25458
Monoisotopic Mass: 224.08372962
SMILES and InChIs

SMILES:
O=C(c1cccc(c1)c1ccc(cc1)C=O)C
Canonical SMILES:
O=Cc1ccc(cc1)c1cccc(c1)C(=O)C
InChI:
InChI=1S/C15H12O2/c1-11(17)14-3-2-4-15(9-14)13-7-5-12(10-16)6-8-13/h2-10H,1H3
InChIKey:
IMQNXEJDOTXIIK-UHFFFAOYSA-N

Cite this record

CBID:91540 http://www.chembase.cn/molecule-91540.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-acetylphenyl)benzaldehyde
IUPAC Traditional name
4-(3-acetylphenyl)benzaldehyde
Synonyms
3'-Acetyl[1,1'-biphenyl]-4-carboxaldehyde
MDL Number
MFCD03424614
PubChem SID
162078239
PubChem CID
2756264

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR7308 external link Add to cart Please log in.
Data Source Data ID
PubChem 2756264 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.033451  H Acceptors
H Donor LogD (pH = 5.5) 2.890621 
LogD (pH = 7.4) 2.890621  Log P 2.890621 
Molar Refractivity 68.181 cm3 Polarizability 26.961788 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle